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À propos de : Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic AcidComplexes with HF and HCl        

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  • Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic AcidComplexes with HF and HCl
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  • Argon matrix infrared spectra of the complexes formed between formohydroxamic acid (HCONHOH) or itsisotopic analogues (HCONDOD, HCO15NHOH) and hydrogen halides (HF, HCl) have been recorded. Theexperimental results indicate formation of a very strong binary complex in which the hydrogen halide moleculeacts as a proton donor toward the carbonyl group of formohydroxamic acid. The H−X stretches and severalperturbed HCONHOH, HCONDOD, and HCO15NHOH vibrations were identified for the two HX complexes;for the HF complex two librational HF modes were also observed. Theoretical studies of the structure andspectral characteristics of the HCONHOH···HF and HCONHOH···HCl complexes were carried out on theelectron correlation level with the 6-311++G(2d,2p) basis set. The calculated vibrational frequencies for thecomplexes present in matrixes are in good agreement with the experimental data. The calculations demonstratealso the stability of the other three binary complexes. In the cyclic structure the HX molecule acts as a protondonor for the CO group and a proton acceptor for the NOH group, and in the two less stable structures theHX is attached to the oxygen or nitrogen atom of the NOH group.
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